3-(2-bromoethyl)benzo[g][1,2]benzoxazole

C13H10BrNO — CID 39097725

IUPAC3-(2-bromoethyl)benzo[g][1,2]benzoxazole
SMILESBrCCc1noc2c1ccc1ccccc12
InChIInChI=1S/C13H10BrNO/c14-8-7-12-11-6-5-9-3-1-2-4-10(9)13(11)16-15-12/h1-6H,7-8H2
InChIKeyFGBUWNLGNWLHOE-UHFFFAOYSA-N
MW276.13 g/mol
LogP3.92
Rot. Bonds2

About 3-(2-bromoethyl)benzo[g][1,2]benzoxazole

3-(2-bromoethyl)benzo[g][1,2]benzoxazole (PubChem CID 39097725) has the molecular formula C13H10BrNO and a molecular weight of 276.13 g/mol. Its IUPAC name is 3-(2-bromoethyl)benzo[g][1,2]benzoxazole.

Molecular Properties

Compound Name3-(2-bromoethyl)benzo[g][1,2]benzoxazole
PubChem CID39097725
Molecular FormulaC13H10BrNO
Molecular Weight276.13 g/mol
Exact Mass274.99
IUPAC Name3-(2-bromoethyl)benzo[g][1,2]benzoxazole
SMILESBrCCc1noc2c1ccc1ccccc12
InChIInChI=1S/C13H10BrNO/c14-8-7-12-11-6-5-9-3-1-2-4-10(9)13(11)16-15-12/h1-6H,7-8H2
InChIKeyFGBUWNLGNWLHOE-UHFFFAOYSA-N
XLogP3.92
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-bromo-3-(2-bromoethyl)-1,2-benzoxazole
CID 39097559
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
benzo[g][1,2]benzoxazole
CID 11030249
3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole
CID 39097650
3-(bromomethyl)-1,2-benzoxazole
CID 3499189
7-bromo-3-(fluoromethyl)-1,2-benzoxazole
CID 84693211
3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole
CID 39097628
1-(2-bromoethyl)naphthalene;hydrofluoride
CID 174588408
5-bromo-3-(2-phenylethyl)-1,2-benzoxazole
CID 148595915
3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097643
ethane;methane;phenanthrene
CID 144938954
chrysene;iron
CID 157379031

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)benzo[g][1,2]benzoxazole?
The IUPAC name of 3-(2-bromoethyl)benzo[g][1,2]benzoxazole (CID 39097725) is 3-(2-bromoethyl)benzo[g][1,2]benzoxazole.
What is the SMILES notation for 3-(2-bromoethyl)benzo[g][1,2]benzoxazole?
The canonical SMILES for 3-(2-bromoethyl)benzo[g][1,2]benzoxazole is BrCCc1noc2c1ccc1ccccc12.
What is the InChIKey of 3-(2-bromoethyl)benzo[g][1,2]benzoxazole?
The InChIKey is FGBUWNLGNWLHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO/c14-8-7-12-11-6-5-9-3-1-2-4-10(9)13(11)16-15-12/h1-6H,7-8H2.
What are the key properties of 3-(2-bromoethyl)benzo[g][1,2]benzoxazole?
3-(2-bromoethyl)benzo[g][1,2]benzoxazole has a molecular weight of 276.13 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)benzo[g][1,2]benzoxazole is sourced from PubChem (CID 39097725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).